Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9067988

Structure

InChI Key MCSCKCSPPKQNFR-UHFFFAOYSA-N
Smiles F[B-](F)(F)F.COc1c(ccc(c1)[N+]#N)N1CCCC1
InChI
InChI=1S/C11H14N3O/c1-15-11-8-9(13-12)4-5-10(11)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14N3O1
Molecular Weight 204.11
AlogP 2.78
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 40.62
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 36576-70-2
NORMAN SUSDAT
PubChem 18689321
ChemSpider 13703336.0